CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192536 (106094)

Formula C₄₁H₄₄O₂₂

MW 888.79

InChIKey JSYDBTWJIIAZPU-ZQUQHAPGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 114

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 22

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -1.44

logP -2.2818

PSA 361.74

MR 207.241

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -753.23817

PM7_Total_Energy_ev -12121.68264

PM7_Electronic_Energy_ev -150684.90839

PM7_Dipole_Debye 9.50707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -2.233

PM7_COSMO_Area_square_ang 686.92

PM7_COSMO_Volue_cubic_ang 992.96

PM7_Electron_Affinity_ev 2.233

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 5.965

PM7_Global_Hardness_ev 2.9825

PM7_Global_Softness_ev 0.3352891869237217

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.745625

PM7_Electrophilicity_ev 4.560174392288348

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-7-olate

SMILES c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)OC7C(C(C(CO7)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/f/h43,45-46H

InChI_3D 1S/C41H45O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-47,49-55H,13-15H2/b8-3+/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1

AuxInfo 1/2/N:2,3,22,1,5,6,4,23,7,8,9,19,40,25,41,12,10,15,13,11,16,17,26,14,18,21,35,36,24,27,30,31,28,29,32,33,20,34,37,38,39,59,48,42,49,50,51,43,52,55,56,53,54,57,58,62,44,47,60,61,45,46,63/E:(1,2)(5,6)/F:m/E:m/CRV:44-1,58+1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOO+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s9;s8d11;s5d6;s4;s7d16;d9s11;s11;s10;d19s20;s12;w22;s23;;s25;s26;;;s28;s29;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s13;d24;s25s37;s35s38;s36s39;s14d20;s15;s16;s17;s26;s27;s28;s29;s30;s31;s32;s33;s40;s18s38;s21s39;s24s41;s34s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:4.3484,2.5014,0;.6485,3.5949,0;-.6747,2.4727,0;5.2134,3.0032,0;-.0016,4.3615,0;-1.3249,3.2394,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;.3087,2.6544,0;0,1.0057,0;1.7374,1.0057,0;-.9916,4.1877,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;1.4405,1.3196,0;1.1033,.3782,0;1.7501,-.3845,0;8.396,-2.934,0;9.0389,-2.1612,0;8.6902,-1.224,0;-1.3334,-3.8567,0;4.037,-3.9651,0;-.6962,-4.6275,0;3.0515,-3.7955,0;7.7051,-1.0516,0;-.9899,-2.9175,0;4.6811,-3.2001,0;.2945,-4.4573,0;2.7065,-2.8514,0;7.0623,-1.8244,0;.0008,-2.7473,0;4.3361,-2.2559,0;1.2778,-4.6392,0;2.0597,-2.0887,0;-.8675,1.5031,0;2.734,-.2058,0;7.4045,-2.7695,0;.648,-3.5164,0;3.347,-2.0768,0;2.6052,1.5109,0;-1.6383,4.9504,0;6.9485,3.0016,0;6.9541,.9939,0;10.549,-1.2769,0;8.6845,.526,0;-2.8459,-2.9764,0;5.5528,-4.8396,0;-2.2173,-5.4928,0;3.0571,-5.5455,0;6.8375,-.5544,0;-.9838,-1.1675,0;1.0959,-5.6225,0;.8671,-2.2478,0;4.3408,-.5059,0;1.413,-1.326,0;6.1964,-2.3246,0;3.9156,2.7518,0;1.1406,3.6835,0;-.8426,2.0018,0;5.2131,3.5032,0;.1684,4.8317,0;-1.8165,3.1486,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.9324,1.409,0;.6114,.2888,0;8.8306,-3.1813,0;8.2289,-3.4052,0;9.3623,-2.5426,0;9.1821,-1.1346,0;-1.6568,-4.238,0;3.8671,-4.4353,0;-.5278,-5.0982,0;2.5593,-3.8834,0;7.8751,-.5814,0;-1.4821,-2.8294,0;5.0022,-3.5833,0;.2913,-4.9573,0;2.2743,-3.1028,0;6.74,-1.4421,0;-.169,-2.2771,0;4.8286,-2.1694,0;1.7694,-4.7302,0;1.3687,-4.1476,0;2.4411,-1.7653,0;1.6784,-2.412,0;-1.4698,5.4211,0;7.382,2.7525,0;7.3874,1.2435,0;10.9836,-1.5242,0;9.1167,.7774,0;-3.2797,-3.2249,0;5.553,-5.3396,0;-2.2205,-5.9927,0;2.6249,-5.7969,0;6.8359,-.0544,0;-1.4159,-.916,0;1.4762,-5.9471,0;

Duplicates ChEBI192536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.sdf

Formula	C₄₁H₄₄O₂₂
MW	888.79
InChIKey	JSYDBTWJIIAZPU-ZQUQHAPGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	114
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	22
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-1.44
logP	-2.2818
PSA	361.74
MR	207.241
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-753.23817
PM7_Total_Energy_ev	-12121.68264
PM7_Electronic_Energy_ev	-150684.90839
PM7_Dipole_Debye	9.50707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-2.233
PM7_COSMO_Area_square_ang	686.92
PM7_COSMO_Volue_cubic_ang	992.96
PM7_Electron_Affinity_ev	2.233
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	5.965
PM7_Global_Hardness_ev	2.9825
PM7_Global_Softness_ev	0.3352891869237217
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.745625
PM7_Electrophilicity_ev	4.560174392288348
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-7-olate
SMILES	c1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)OC7C(C(C(CO7)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/f/h43,45-46H
InChI_3D	1S/C41H45O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-47,49-55H,13-15H2/b8-3+/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1
AuxInfo	1/2/N:2,3,22,1,5,6,4,23,7,8,9,19,40,25,41,12,10,15,13,11,16,17,26,14,18,21,35,36,24,27,30,31,28,29,32,33,20,34,37,38,39,59,48,42,49,50,51,43,52,55,56,53,54,57,58,62,44,47,60,61,45,46,63/E:(1,2)(5,6)/F:m/E:m/CRV:44-1,58+1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOO+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s9;s8d11;s5d6;s4;s7d16;d9s11;s11;s10;d19s20;s12;w22;s23;;s25;s26;;;s28;s29;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s13;d24;s25s37;s35s38;s36s39;s14d20;s15;s16;s17;s26;s27;s28;s29;s30;s31;s32;s33;s40;s18s38;s21s39;s24s41;s34s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:4.3484,2.5014,0;.6485,3.5949,0;-.6747,2.4727,0;5.2134,3.0032,0;-.0016,4.3615,0;-1.3249,3.2394,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;.3087,2.6544,0;0,1.0057,0;1.7374,1.0057,0;-.9916,4.1877,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;1.4405,1.3196,0;1.1033,.3782,0;1.7501,-.3845,0;8.396,-2.934,0;9.0389,-2.1612,0;8.6902,-1.224,0;-1.3334,-3.8567,0;4.037,-3.9651,0;-.6962,-4.6275,0;3.0515,-3.7955,0;7.7051,-1.0516,0;-.9899,-2.9175,0;4.6811,-3.2001,0;.2945,-4.4573,0;2.7065,-2.8514,0;7.0623,-1.8244,0;.0008,-2.7473,0;4.3361,-2.2559,0;1.2778,-4.6392,0;2.0597,-2.0887,0;-.8675,1.5031,0;2.734,-.2058,0;7.4045,-2.7695,0;.648,-3.5164,0;3.347,-2.0768,0;2.6052,1.5109,0;-1.6383,4.9504,0;6.9485,3.0016,0;6.9541,.9939,0;10.549,-1.2769,0;8.6845,.526,0;-2.8459,-2.9764,0;5.5528,-4.8396,0;-2.2173,-5.4928,0;3.0571,-5.5455,0;6.8375,-.5544,0;-.9838,-1.1675,0;1.0959,-5.6225,0;.8671,-2.2478,0;4.3408,-.5059,0;1.413,-1.326,0;6.1964,-2.3246,0;3.9156,2.7518,0;1.1406,3.6835,0;-.8426,2.0018,0;5.2131,3.5032,0;.1684,4.8317,0;-1.8165,3.1486,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.9324,1.409,0;.6114,.2888,0;8.8306,-3.1813,0;8.2289,-3.4052,0;9.3623,-2.5426,0;9.1821,-1.1346,0;-1.6568,-4.238,0;3.8671,-4.4353,0;-.5278,-5.0982,0;2.5593,-3.8834,0;7.8751,-.5814,0;-1.4821,-2.8294,0;5.0022,-3.5833,0;.2913,-4.9573,0;2.2743,-3.1028,0;6.74,-1.4421,0;-.169,-2.2771,0;4.8286,-2.1694,0;1.7694,-4.7302,0;1.3687,-4.1476,0;2.4411,-1.7653,0;1.6784,-2.412,0;-1.4698,5.4211,0;7.382,2.7525,0;7.3874,1.2435,0;10.9836,-1.5242,0;9.1167,.7774,0;-3.2797,-3.2249,0;5.553,-5.3396,0;-2.2205,-5.9927,0;2.6249,-5.7969,0;6.8359,-.0544,0;-1.4159,-.916,0;1.4762,-5.9471,0;
Duplicates	ChEBI192536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192536.sdf